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CHEMBLOCK-ZINC04694316

 MMsINC code: MMs00570172
Type: Neutral
Formula: C21H22ClNO4
SMILES:   Clc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(OC2CCCC2)cc1
InChI:   InChI=1/C21H22ClNO4/c22-16-9-5-15(6-10-16)21(26)23-19(13-20(24)25)14-7-11-18(12-8-14)27-17-3-1-2-4-17/h5-12,17,19H,1-4,13H2,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.863 g/mol  logS: -4.91726  SlogP: 4.7027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595075  Sterimol/B1: 2.73631  Sterimol/B2: 4.65779  Sterimol/B3: 5.79967
  Sterimol/B4: 6.83478  Sterimol/L: 19.2027 
 
 Surface and Volume Properties
  Accessible surface: 655.353  Positive charged surface: 371.176  Negative charged surface: 284.177  Volume: 359.375
  Hydrophobic surface: 534.759  Hydrophilic surface: 120.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00570173
CHEMBLOCK-ZINC04694316